N3-[(3-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 755220
• 分子式: C23H22FN3O4
• 平均质量: 423.4368832
• 单一同位素质量: 423.15943442
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O4/c1-3-9-25-22(29)19-13-27(12-18-8-7-15(2)31-18)14-20(21(19)28)23(30)26-11-16-5-4-6-17(24)10-16/h3-8,10,13-14H,1,9,11-12H2,2H3,(H,25,29)(H,26,30)
• InChIKey: DYQOKTLTROUOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(3-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(3-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-(3-fluorobenzyl)-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.957758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2474585
• LogD (pH = 7.4): 2.2474585
• Log P: 2.2474587
• 摩尔折射率: 114.6424 cm^3
• 极化性: 42.530075 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.98
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8